Information card for entry 1544043

Structure parameters

• Formula: C10 H13 Ca N O6 S
• Calculated formula: C10 H13 Ca N O6 S
• Title of publication: A regenerative metal‒organic framework for reversible uptake of Cd(ii): from effective adsorption to in situ detection
• Authors of publication: Xue, Hui; Chen, Qihui; Jiang, Feilong; Yuan, Daqiang; Lv, Guangxun; Liang, Linfeng; Liu, Luyao; Hong, Maochun
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 5983
• a: 6.5562 ± 0.0002 Å
• b: 10.6424 ± 0.0005 Å
• c: 18.2951 ± 0.0006 Å
• α: 90°
• β: 98.07 ± 0.003°
• γ: 90°
• Cell volume: 1263.88 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No